2-cyclobutylcyclopropane-1-carboxylic acid

• ChemBase ID: 235097
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C1(C(C1)C1CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CC1C1CCC1
• InChI: InChI=1S/C8H12O2/c9-8(10)7-4-6(7)5-2-1-3-5/h5-7H,1-4H2,(H,9,10)
• InChIKey: OAPKUMLJROYWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-cyclobutylcyclopropane-1-carboxylic acid
• Synonyms: 2-cyclobutylcyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD22056369
• PubChem SID: 164291007
• PubChem CID: 71755435

CALCULATED PROPERTIES

• Acid pKa: 4.642316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64270115
• LogD (pH = 7.4): -1.1346799
• Log P: 1.5559001
• Molar Refractivity: 36.5399 cm^3
• Polarizability: 14.538126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.822

Product Information

• Purity: 95%